6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C14H19Cl3N2O2 — CID 18772488

IUPAC6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)CCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-8(2)6-4-3-5-7-21-14(20)12-9(15)11(18)10(16)13(17)19-12/h8H,3-7H2,1-2H3,(H2,18,19)
InChIKeyNGZWZIAGFHOSDS-UHFFFAOYSA-N
MW353.68 g/mol
LogP5.00
Rot. Bonds7

About 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 18772488) has the molecular formula C14H19Cl3N2O2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID18772488
Molecular FormulaC14H19Cl3N2O2
Molecular Weight353.68 g/mol
Exact Mass352.05
IUPAC Name6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCC(C)CCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C14H19Cl3N2O2/c1-8(2)6-4-3-5-7-21-14(20)12-9(15)11(18)10(16)13(17)19-12/h8H,3-7H2,1-2H3,(H2,18,19)
InChIKeyNGZWZIAGFHOSDS-UHFFFAOYSA-N
XLogP5.00
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 18772488) is 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is CC(C)CCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is NGZWZIAGFHOSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N2O2/c1-8(2)6-4-3-5-7-21-14(20)12-9(15)11(18)10(16)13(17)19-12/h8H,3-7H2,1-2H3,(H2,18,19).
What are the key properties of 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 353.68 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 18772488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).